相关论文: Graph Neural Network-based Surrogate Models for Fi…

Molecule property prediction is a fundamental problem for computer-aided drug discovery and materials science. Quantum-chemical simulations such as density functional theory (DFT) have been widely used for calculating the molecule…

Graphs are a commonly used construct for representing relationships between elements in complex high dimensional datasets. Many real-world phenomenon are dynamic in nature, meaning that any graph used to represent them is inherently…

Accurate electricity demand forecasting is essential for several reasons, especially as the integration of renewable energy sources and the transition to a decentralized network paradigm introduce greater complexity and uncertainty. The…

Neural networks that process the parameters of other neural networks find applications in domains as diverse as classifying implicit neural representations, generating neural network weights, and predicting generalization errors. However,…

Graph filters that transform prior node values to posterior scores via edge propagation often support graph mining tasks affecting humans, such as recommendation and ranking. Thus, it is important to make them fair in terms of satisfying…

Graph Drawing techniques have been developed in the last few years with the purpose of producing aesthetically pleasing node-link layouts. Recently, the employment of differentiable loss functions has paved the road to the massive usage of…

Parametric reduced-order modelling often serves as a surrogate method for hemodynamics simulations to improve the computational efficiency in many-query scenarios or to perform real-time simulations. However, the snapshots of the method…

Many combinatorial optimization problems can be phrased in the language of constraint satisfaction problems. We introduce a graph neural network architecture for solving such optimization problems. The architecture is generic; it works for…

Recently, graph-based models designed for downstream tasks have significantly advanced research on graph neural networks (GNNs). GNN baselines based on neural message-passing mechanisms such as GCN and GAT perform worse as the network…

Numerical solutions of partial differential equations (PDEs) require expensive simulations, limiting their application in design optimization, model-based control, and large-scale inverse problems. Surrogate modeling techniques seek to…

Microfluidics have shown great promise in multiple applications, especially in biomedical diagnostics and separations. While the flow properties of these microfluidic devices can be solved by numerical methods such as computational fluid…

Neural architecture search has attracted wide attentions in both academia and industry. To accelerate it, researchers proposed weight-sharing methods which first train a super-network to reuse computation among different operators, from…

In this paper, we explore point-cloud based deep learning models to analyze numerical simulations arising from finite element analysis. The objective is to classify automatically the results of the simulations without tedious human…

Subgraph matching is vital in knowledge graph (KG) question answering, molecule design, scene graph, code and circuit search, etc. Neural methods have shown promising results for subgraph matching. Our study of recent systems suggests…

In this work, a novel approach for the construction and training of time series models is presented that deals with the problem of learning on large time series with non-equispaced observations, which at the same time may possess features…

Graphical models have been popularly used for capturing conditional independence structure in multivariate data, which are often built upon independent and identically distributed observations, limiting their applicability to complex…

Graph deep learning methods have become popular tools to process collections of correlated time series. Unlike traditional multivariate forecasting methods, graph-based predictors leverage pairwise relationships by conditioning forecasts on…

In this paper, we address a class of specially structured problems that include speed planning, for mobile robots and robotic manipulators, and dynamic programming. We develop two new numerical procedures, that apply to the general case and…

Graph-based reasoning over skeleton data has emerged as a promising approach for human action recognition. However, the application of prior graph-based methods, which predominantly employ whole temporal sequences as their input, to the…

We give the first mathematically rigorous analysis of an emerging approach to finite element analysis (see, e.g., Bauer et al. [Appl. Numer. Math., 2017]), which we hereby refer to as the surrogate matrix methodology. This methodology is…